N-(4'-sulfamoylbenzoyl)-3-fluorobenzylamine

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: N-(4'-sulfamoylbenzoyl)-3-fluorobenzylamine
• 英文别名: N-[(3-fluorophenyl)methyl]-4-sulfamoylbenzamide
• 化学式: C₁₄H₁₃FN₂O₃S
• 分子量: 308.333
• InChiKey: UFQXDPOHAFTIQF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.4
• 重原子数：
  21
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.07
• 拓扑面积：
  97.6
• 氢给体数：
  2
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  3-氟苄胺 、 N-hydroxysuccinimidyl 4-sulfamoylbenzenecarboxylate 在 dipotassium hydrogenphosphate 作用下， 以 丙酮 为溶剂， 以46%的产率得到N-(4'-sulfamoylbenzoyl)-3-fluorobenzylamine
  参考文献：
  名称：

  The Pattern of Fluorine Substitution Affects Binding Affinity in a Small Library of Fluoroaromatic Inhibitors for Carbonic Anhydrase

  摘要：

  A library of fluoroaromatic inhibitors of carbonic anhydrase has been found to bind in a manner dependent on both hydrophobicity and the pattern of substitution of the fluoroaromatic ring. All of the compounds in the library bind to the protein with K-d < 3 nM. We have inferred;two distinct binding modes from our data, which suggest two types of interactions that should be considered when designing fluorinated drugs.

  DOI：

  10.1021/ol9905250

文献信息

• The Pattern of Fluorine Substitution Affects Binding Affinity in a Small Library of Fluoroaromatic Inhibitors for Carbonic Anhydrase
  作者：Jeffrey B. Doyon、Ahamindra Jain

  DOI：10.1021/ol9905250

  日期：1999.7.1

  A library of fluoroaromatic inhibitors of carbonic anhydrase has been found to bind in a manner dependent on both hydrophobicity and the pattern of substitution of the fluoroaromatic ring. All of the compounds in the library bind to the protein with K-d < 3 nM. We have inferred;two distinct binding modes from our data, which suggest two types of interactions that should be considered when designing fluorinated drugs.